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Theoretical and Computational Chemistry

Working Paper

Assessment of the Topology and Oligomerisation States of Coiled Coils Using Metadynamics with Conformational Restraints

Evangelia Notari, Christopher Wood, Julien Michel

Version 1 posted 13 December 2024

121

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Physical Chemistry

Working Paper

Ab Initio Metadynamics Calculations Reveal Complex Interfacial Effects in Acetic Acid Deprotonation Dynamics

Sohag Biswas, Bryan Wong

Version 1 posted 28 January 2021

421

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Theoretical and Computational Chemistry

Working Paper

Cysteine and histidine pKa prediction: alchemical free energy calculations and force field reparameterization

Carter J. Wilson, Vytautas Gapsys, Bert L. de Groot

Version 1 posted 18 October 2024

186

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Physical Chemistry

Working Paper

Predicting Elemental Boiling Points from First Principles

Jan-Michael Mewes, Odile Smits

Version 4 posted 11 September 2020

1,182

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Theoretical and Computational Chemistry

Working Paper

Computational Prediction of Mutational Effects on the SARS-CoV-2 Binding by Relative Free Energy Calculations

Junjie Zou, Jian Yin, Lei Fang, Mingjun Yang, Tianyuan Wang, Weikun Wu, Michael A. Bellucci, Peiyu Zhang

Version 4 posted 16 July 2020

3,242

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Physical Chemistry

Working Paper

Challenges of the Use of Atomistic Simulations to Predict Solubilities of Drug-like Molecules

Guilherme Duarte Ramos Matos, David Mobley

Version 1 posted 10 May 2018

757

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1

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Biological and Medicinal Chemistry

Working Paper

X-Ray Crystallography and Free Energy Calculations Reveal the Binding Mechanism of A2A Adenosine Receptor Antagonists

Willem Jespers, Grégory Verdon, Jhonny Azuaje, maria majellaro, Henrik Keränen, Xerardo García-Mera, Miles Congreve, Francesca Deflorian, Chris de Graaf, Andrei Zhukov, Andy Dore, Jonathan S. Mason, Johan Åqvist, Robert M. Cooke, Eddy Sotelo, Hugo Gutierrez de Teran

Version 1 posted 24 December 2019

616

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Materials Science

Working Paper

Large-Scale Free Energy Calculations on a Computational MOF Database: Toward Synthetic Likelihood Predictions

Ryther Anderson, Diego Gómez-Gualdrón

Version 1 posted 21 February 2020

798

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1

Citations

Physical Chemistry

Working Paper

Solvation Free Energies and Adsorption Energies at the Metal/Water Interface from Hybrid QM-MM Simulations

Paul Clabaut, Benjamin Schweitzer, Andreas Goetz, Carine Michel, Stephan Steinmann

Version 2 posted 03 September 2020

1,275

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Theoretical and Computational Chemistry

Working Paper

Partition Coefficients of Methylated DNA Bases Obtained from Free Energy Calculations with Molecular Electron Density Derived Atomic Charges.

Alejandro Lara, Maximiliano Riquelme, Esteban Vöhringer-Martinez

Version 1 posted 17 January 2018

495

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50 results in free energy calculations in Keywords: free energy calculations

Assessment of the Topology and Oligomerisation States of Coiled Coils Using Metadynamics with Conformational Restraints

Ab Initio Metadynamics Calculations Reveal Complex Interfacial Effects in Acetic Acid Deprotonation Dynamics

Cysteine and histidine pKa prediction: alchemical free energy calculations and force field reparameterization

Predicting Elemental Boiling Points from First Principles

Computational Prediction of Mutational Effects on the SARS-CoV-2 Binding by Relative Free Energy Calculations

Challenges of the Use of Atomistic Simulations to Predict Solubilities of Drug-like Molecules

X-Ray Crystallography and Free Energy Calculations Reveal the Binding Mechanism of A2A Adenosine Receptor Antagonists

Large-Scale Free Energy Calculations on a Computational MOF Database: Toward Synthetic Likelihood Predictions

Solvation Free Energies and Adsorption Energies at the Metal/Water Interface from Hybrid QM-MM Simulations

Partition Coefficients of Methylated DNA Bases Obtained from Free Energy Calculations with Molecular Electron Density Derived Atomic Charges.

50 results in Keywords: free energy calculations